ethyl 3-(benzenesulfonyl)-8-benzyl-9-methyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate

C28H26N2O5S — CID 53249123

IUPACethyl 3-(benzenesulfonyl)-8-benzyl-9-methyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate
SMILESCCOC(=O)c1c2c(c(C)n1Cc1ccccc1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
InChIInChI=1S/C28H26N2O5S/c1-3-35-28(32)26-22-15-14-20-16-23(36(33,34)21-12-8-5-9-13-21)27(31)29-25(20)24(22)18(2)30(26)17-19-10-6-4-7-11-19/h4-13,16H,3,14-15,17H2,1-2H3,(H,29,31)
InChIKeyXHCHLUMTIARFIU-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.31
Rot. Bonds6

About ethyl 3-(benzenesulfonyl)-8-benzyl-9-methyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate

ethyl 3-(benzenesulfonyl)-8-benzyl-9-methyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate (PubChem CID 53249123) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-8-benzyl-9-methyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-8-benzyl-9-methyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate
PubChem CID53249123
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Nameethyl 3-(benzenesulfonyl)-8-benzyl-9-methyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate
SMILESCCOC(=O)c1c2c(c(C)n1Cc1ccccc1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
InChIInChI=1S/C28H26N2O5S/c1-3-35-28(32)26-22-15-14-20-16-23(36(33,34)21-12-8-5-9-13-21)27(31)29-25(20)24(22)18(2)30(26)17-19-10-6-4-7-11-19/h4-13,16H,3,14-15,17H2,1-2H3,(H,29,31)
InChIKeyXHCHLUMTIARFIU-UHFFFAOYSA-N
XLogP4.31
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonyl)-8-benzyl-9-methyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-8-benzyl-9-methyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate (CID 53249123) is ethyl 3-(benzenesulfonyl)-8-benzyl-9-methyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-8-benzyl-9-methyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-8-benzyl-9-methyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate is CCOC(=O)c1c2c(c(C)n1Cc1ccccc1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-8-benzyl-9-methyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate?
The InChIKey is XHCHLUMTIARFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-3-35-28(32)26-22-15-14-20-16-23(36(33,34)21-12-8-5-9-13-21)27(31)29-25(20)24(22)18(2)30(26)17-19-10-6-4-7-11-19/h4-13,16H,3,14-15,17H2,1-2H3,(H,29,31).
What are the key properties of ethyl 3-(benzenesulfonyl)-8-benzyl-9-methyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate?
ethyl 3-(benzenesulfonyl)-8-benzyl-9-methyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate has a molecular weight of 502.59 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)-8-benzyl-9-methyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate is sourced from PubChem (CID 53249123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).